[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate

C24H25N3O7S2 — CID 54372596

IUPAC[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCCn1ncc(C(=O)c2ccc3c(c2C)C(=NOC)CCS3(=O)=O)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25N3O7S2/c1-5-27-24(34-36(31,32)17-8-6-15(2)7-9-17)19(14-25-27)23(28)18-10-11-21-22(16(18)3)20(26-33-4)12-13-35(21,29)30/h6-11,14H,5,12-13H2,1-4H3
InChIKeyUUGLNXUUSUBVMH-UHFFFAOYSA-N
MW531.61 g/mol
LogP3.05
Rot. Bonds7

About [1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate

[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate (PubChem CID 54372596) has the molecular formula C24H25N3O7S2 and a molecular weight of 531.61 g/mol. Its IUPAC name is [1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
PubChem CID54372596
Molecular FormulaC24H25N3O7S2
Molecular Weight531.61 g/mol
Exact Mass531.11
IUPAC Name[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
SMILESCCn1ncc(C(=O)c2ccc3c(c2C)C(=NOC)CCS3(=O)=O)c1OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H25N3O7S2/c1-5-27-24(34-36(31,32)17-8-6-15(2)7-9-17)19(14-25-27)23(28)18-10-11-21-22(16(18)3)20(26-33-4)12-13-35(21,29)30/h6-11,14H,5,12-13H2,1-4H3
InChIKeyUUGLNXUUSUBVMH-UHFFFAOYSA-N
XLogP3.05
TPSA133.99 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-ethyl-4-[(4Z)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbothioyl]pyrazol-5-yl] propane-1-sulfonate
CID 22086192
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 15278477
[1-ethyl-4-(3,4,7-trimethyl-1,1-dioxo-2,3-dihydro-1-benzothiophene-5-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 59125839
[1-ethyl-4-(4-methoxy-5-methyl-1,1-dioxo-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] ethanesulfonate
CID 54540362
(4E)-2-ethyl-4-[[(4E)-4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromen-6-yl]-propylsulfonylmethylidene]pyrazol-3-one
CID 59876145
2-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)-3-methylsulfanylcyclohexan-1-one
CID 86590611
[1-ethyl-4-(4-methoxy-5,8-dimethyl-3,4-dihydro-2H-thiochromene-6-carbonyl)pyrazol-5-yl] 4-chlorobenzenesulfonate
CID 23363321
[4-[2-[(3-chloro-1-methyl-5-methylsulfanylpyrazol-4-yl)methyl]-4,5-dimethylpyrazole-3-carbonyl]-1-ethylpyrazol-5-yl] 4-methylbenzenesulfonate
CID 11444411
[1-ethyl-5-[(4-methylphenyl)methoxy]pyrazol-4-yl]-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54208470
(1,1-dioxo-4-prop-2-ynoxy-2,3-dihydro-1-benzothiophen-5-yl)-(1-propan-2-yl-5-prop-2-ynoxypyrazol-4-yl)methanone
CID 142091834
(1-ethyl-5-methoxypyrazol-4-yl)-(2,3,5-trimethyl-4-methylsulfonylphenyl)methanone
CID 54498997
[1-methyl-4-(2,3,4,5-tetramethylquinoline-8-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate
CID 59961830

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate (CID 54372596) is [1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate is CCn1ncc(C(=O)c2ccc3c(c2C)C(=NOC)CCS3(=O)=O)c1OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
The InChIKey is UUGLNXUUSUBVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O7S2/c1-5-27-24(34-36(31,32)17-8-6-15(2)7-9-17)19(14-25-27)23(28)18-10-11-21-22(16(18)3)20(26-33-4)12-13-35(21,29)30/h6-11,14H,5,12-13H2,1-4H3.
What are the key properties of [1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate?
[1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate has a molecular weight of 531.61 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(4-methoxyimino-5-methyl-1,1-dioxo-2,3-dihydrothiochromene-6-carbonyl)pyrazol-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 54372596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).